2,3-bis[(acetyloxy)methyl]quinoxaline-1,4-diium-1,4-bis(olate)

• ChemBase ID: 179805
• Molecular Formular: C14H14N2O6
• Molecular Mass: 306.27076
• Monoisotopic Mass: 306.08518618
• SMILES: [n+]1(c(c([n+](c2c1cccc2)[O-])COC(=O)C)COC(=O)C)[O-]
• Canonical SMILES: CC(=O)OCc1[n+]([O-])c2ccccc2[n+](c1COC(=O)C)[O-]
• InChI: InChI=1S/C14H14N2O6/c1-9(17)21-7-13-14(8-22-10(2)18)16(20)12-6-4-3-5-11(12)15(13)19/h3-6H,7-8H2,1-2H3
• InChIKey: UPTLHMUHWUBHKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-bis[(acetyloxy)methyl]quinoxaline-1,4-diium-1,4-bis(olate)
• IUPAC Traditional name: 2,3-bis[(acetyloxy)methyl]quinoxaline-1,4-diium-1,4-bis(olate)
• Synonyms: Quinoxidine

Database IDs

• CAS Number: 10103-89-6
• PubChem SID: 164235715
• PubChem CID: 24944

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6762325
• LogD (pH = 7.4): -0.6762325
• Log P: -0.6762325
• Molar Refractivity: 76.8922 cm^3
• Polarizability: 29.653322 Å^3
• Polar Surface Area: 103.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Application(s): Antiseptic